(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C24H28N6 — CID 172828676

IUPAC(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5N)c3[nH]2)cnn1C(C)C
InChIInChI=1S/C24H28N6/c1-14(2)30-15(3)20(13-27-30)23-28-22-19(10-11-26-24(22)29-23)17-8-9-18-16(12-17)6-4-5-7-21(18)25/h8-14,21H,4-7,25H2,1-3H3,(H,26,28,29)/t21-/m0/s1
InChIKeyVFLMMDOGNNVRTK-NRFANRHFSA-N
MW400.53 g/mol
LogP5.10
Rot. Bonds3

About (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 172828676) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID172828676
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5N)c3[nH]2)cnn1C(C)C
InChIInChI=1S/C24H28N6/c1-14(2)30-15(3)20(13-27-30)23-28-22-19(10-11-26-24(22)29-23)17-8-9-18-16(12-17)6-4-5-7-21(18)25/h8-14,21H,4-7,25H2,1-3H3,(H,26,28,29)/t21-/m0/s1
InChIKeyVFLMMDOGNNVRTK-NRFANRHFSA-N
XLogP5.10
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 172828676) is (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Cc1c(-c2nc3nccc(-c4ccc5c(c4)CCCC[C@@H]5N)c3[nH]2)cnn1C(C)C.
What is the InChIKey of (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is VFLMMDOGNNVRTK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N6/c1-14(2)30-15(3)20(13-27-30)23-28-22-19(10-11-26-24(22)29-23)17-8-9-18-16(12-17)6-4-5-7-21(18)25/h8-14,21H,4-7,25H2,1-3H3,(H,26,28,29)/t21-/m0/s1.
What are the key properties of (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
(5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 400.53 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 172828676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).